X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenecalc1.F;h=7f6f8d7bd65c19bd6ae8311e3e50633af8d9b963;hb=3d6f9e7811a3341955e6fdda721ab6de34efe252;hp=3d878ad9547103806345d80ad3d9374442f86630;hpb=9eac8e3582cd09922d0d2c4142adcb85232e9c77;p=unres.git

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index 3d878ad..7f6f8d7 100644
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -46,7 +46,7 @@
       double precision tt
       integer snk_p(MaxR,MaxT_h,Max_parm)
       logical lerr
-      character*64 bprotfile_temp
+      character*128 bprotfile_temp
       integer scount_t(0:maxprocs-1)
       call opentmp(islice,ientout,bprotfile_temp)
       iii=0
@@ -165,10 +165,10 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
      &      wtor_d,wsccor,wbond
 #endif
         call etotal(energia(0),fT)
-        if (constr_homology) energia(0)=energia(0)+
+        if (constr_homology.gt.0) energia(0)=energia(0)+
      &   waga_homology(iset)*energia(22)
-        write (iout,*) "constr_homology",constr_homology," iset",iset,
-     &   " waga_homology",waga_homology(iset)
+c        write (iout,*) "constr_homology",constr_homology," iset",iset,
+c     &   " waga_homology",waga_homology(iset)
 #ifdef DEBUG
         write (iout,*) "Conformation",i
         call enerprint(energia(0),fT)
@@ -219,6 +219,8 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
 #ifdef DEBUG
              call enerprint(energia(0),fT)
+#endif
+#ifdef DEBUG
              write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
      &       1.0d0/(beta_h(ib,ipar)*1.987D-3),
      &       0,0